The control of systemic infection by encapsulated microorganisms requires T-independent type II (TI-2) Ab responses to bacterial polysaccharides. To understand how such responses evolve, we explored the function of transmembrane activator calcium modulator and cyclophilin ligand interactor (TACI), a member of the TNFR family, required for TI-2 Ab production. Quasimonoclonal (QM) mice produce ro...

At the onset of muscular exercise, the kinetics of pulmonary O2 uptake (Vo2P) reflect the integrated dynamic responses of the ventilatory, circulatory, and neuromuscular systems for O2 transport and utilization. Muscle O2 uptake (Vo2m) kinetics, however, are dissociated from Vo2P kinetics by intervening O2 capacitances and the dynamics of the circulation and ventilation. We developed a multicom...

Combined quantum-mechanics/molecular-mechanics (QM/MM) approaches have become the method of choice for modeling reactions in biomolecular systems. Quantum-mechanical (QM) methods are required for describing chemical reactions and other electronic processes, such as charge transfer or electronic excitation. However, QM methods are restricted to systems of up to a few hundred atoms. However, the ...

Recent advances in advanced quantum chemistry and quantum chemistry interfaced with model potentials are discussed, with the primary focus on new scalable implementations in the GAMESS electronic structure suite of programs. Applications to solvent effects and surface science are discussed.

An equation of state for 2-flavor quark matter (QM) with diquark condensation under the conditions for compact stars -β-equilibrium, charge and color neutralityis presented. Trapped antineutrinos prevent the formation of the diquark condensate at moderate densities above a critical value of the antineutrino chemical potential μcν̄e . The following consequences are presented: 1) The star develops...

Normal mode analysis (NMA) is a well-known technique which estimates the intrinsic frequencies of chemical systems by assuming a harmonic shape for the potential energy surface. Despite its simplicity, it is still a popular approach to predict vibrational IR and Raman spectra, to identify chemical groups [1], or to study the large motions involved in conformational changes of biomolecules [2]. ...

This paper proposes a new mixed quantum mechanics (QM)-molecular mechanics (MM) approach, where MM is replaced by quantum Hamilton mechanics (QHM), which inherits the modeling capability of MM, while preserving the state-dependent nature of QM. QHM, a single mechanics playing the roles of QM and MM simultaneously, will be employed here to derive the three-dimensional quantum dynamics of diatomi...

In this article we obtained the harmonic oscillator solution for quaternionic quantum mechanics ($\mathbbm{H}$QM) in real Hilbert space, both analytic method and algebraic method. The solutions have many additional possibilities if compared to complex ($\mathbbm{C}$QM), thus there are possible applications these results future research.

An elementary model is given which shows how an objective (hence local and noncontextual) picture of the microworld can be constructed without conflicting with quantum mechanics (QM). This contradicts known no-go theorems, which however do not hold in the model, and supplies some suggestions for a broader theory in which QM can be

The quantum mechanical (QM)/molecular mechanical (MM) interface between Chemistry at HARvard Molecular Mechanics (CHARMM) and TURBOMOLE is described. CHARMM provides an extensive set of simulation algorithms, like molecular dynamics (MD) and free energy perturbation, and support for mature nonpolarizable and Drude polarizable force fields. TURBOMOLE provides fast QM calculations using density f...